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BioLiP

PDB CCD ID: 15J
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)
InChIKey: XGFBQNCOZRNUGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO
ACDLabs 12.01n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO
CACTVS 3.370OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
Name:(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
ChEMBL: CHEMBL2206214
ZINC: ZINC000095559579
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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